4-butylsulfonyl-2-(trifluoromethyl)aniline

C11H14F3NO2S — CID 154131882

IUPAC4-butylsulfonyl-2-(trifluoromethyl)aniline
SMILESCCCCS(=O)(=O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2S/c1-2-3-6-18(16,17)8-4-5-10(15)9(7-8)11(12,13)14/h4-5,7H,2-3,6,15H2,1H3
InChIKeyBWLCYWANLBVZRG-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.86
Rot. Bonds4

About 4-butylsulfonyl-2-(trifluoromethyl)aniline

4-butylsulfonyl-2-(trifluoromethyl)aniline (PubChem CID 154131882) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-butylsulfonyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-butylsulfonyl-2-(trifluoromethyl)aniline
PubChem CID154131882
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name4-butylsulfonyl-2-(trifluoromethyl)aniline
SMILESCCCCS(=O)(=O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2S/c1-2-3-6-18(16,17)8-4-5-10(15)9(7-8)11(12,13)14/h4-5,7H,2-3,6,15H2,1H3
InChIKeyBWLCYWANLBVZRG-UHFFFAOYSA-N
XLogP2.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-butylsulfonyl-2-(trifluoromethyl)aniline (CID 154131882) is 4-butylsulfonyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-butylsulfonyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-butylsulfonyl-2-(trifluoromethyl)aniline is CCCCS(=O)(=O)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-butylsulfonyl-2-(trifluoromethyl)aniline?
The InChIKey is BWLCYWANLBVZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-2-3-6-18(16,17)8-4-5-10(15)9(7-8)11(12,13)14/h4-5,7H,2-3,6,15H2,1H3.
What are the key properties of 4-butylsulfonyl-2-(trifluoromethyl)aniline?
4-butylsulfonyl-2-(trifluoromethyl)aniline has a molecular weight of 281.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 154131882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).